N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

C26H28ClF2N5O3 — CID 146119359

About N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 146119359) has the molecular formula C26H28ClF2N5O3 and a molecular weight of 531.99 g/mol. Its IUPAC name is N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• PubChem CID: 146119359
• Molecular Formula: C26H28ClF2N5O3
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• SMILES: CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C26H28ClF2N5O3/c1-32(2)25(35)16-37-15-22-10-21(14-33(22)12-17-6-7-23(27)24(29)8-17)34-13-20(11-30-34)31-26(36)18-4-3-5-19(28)9-18/h3-9,11,13,21-22H,10,12,14-16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
• InChIKey: ZGMMDRCSGNNQRH-VXKWHMMOSA-N
• XLogP: 3.99
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The IUPAC name of N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (CID 146119359) is N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The canonical SMILES for N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ccc(Cl)c(F)c1.

What is the InChIKey of N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The InChIKey is ZGMMDRCSGNNQRH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28ClF2N5O3/c1-32(2)25(35)16-37-15-22-10-21(14-33(22)12-17-6-7-23(27)24(29)8-17)34-13-20(11-30-34)31-26(36)18-4-3-5-19(28)9-18/h3-9,11,13,21-22H,10,12,14-16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1.

What are the key properties of N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 531.99 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 146119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).